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Dissertations / Theses on the topic 'Barrier of rotation'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Jiang, Jun Ph D. Massachusetts Institute of Technology. "Exploring the effect of a potential barrier on the molecular rotation-vibration structure." Thesis, Massachusetts Institute of Technology, 2017. http://hdl.handle.net/1721.1/113971.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, 2017.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 265-279).<br>The goal of this thesis is to explore the effect of a potential barrier on the rotation-vibration structure of the sulfur dioxide (SO₂) C̃̃ state and the acetylene (HCCH) Ã state. The minimum-energy geometry of both electronically excited states is qualitatively different from their respective electronic ground state geometry. The SO₂ C state exhibits a barrier (~100 cm-¹) at the C₂u, geometry along the antisym

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2

Flos, Manon. "Synthèse et analyse conformationnelle de dérivés du cannabidiol : vers l’atropisomérie autour de la liaison aryl-C(sp3)." Thesis, Reims, 2017. http://www.theses.fr/2017REIMP201/document.

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Le cannabidiol (CBD), constituant majeur non-psychotrope du Cannabis sativa, possède un grand nombre de propriétés pharmacologiques. Des dérivés du CBD présentant une rotation restreinte autour de la liaison simple aryl-C(sp3) ont été synthétisés avec deux modifications majeures apportés sur l’un ou/et l’autre cycle dans le but d’atteindre et de contrôler l’atropisomérie.Des phénylcyclohexanes diversement substitués ont été préparés par hydrogénation catalytique des phénylcyclohexènes correspondants. Des études de RMN dynamique et de modélisation moléculaire ont permis l’identification des épi

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3

Clements, Joseph Shelby II. "Synthesis of Insecticidal Mono- and Diacylhydrazines for Disruption of K+ Voltage-Gated Channels, and Elucidation of Regiochemistry and Conformational Isomerism by NMR Spectroscopy and Computation." Diss., Virginia Tech, 2017. http://hdl.handle.net/10919/77918.

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Based on the success of diacyl-tert-butylhydrazines RH-5849 and RH-1266 in controlling agricultural crop pests, we endeavored to synthesize our own diacylbenzyl- and arylhydrazine derivatives for use against the malaria vector Anopheles gambiae. In the process of producing a library of compounds for assay against An. gambiae, it became clear that employing regioselective acylation techniques (in molecules that feature two nucleophilic, acyclic nitrogen atoms α to one another) would be imperative. Synthesis of the library derivatives proceeded rapidly and after topical assay, we found three com

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4

Matthes, Annika. "Die Dehydro-Diels-Alder-Reaktion (DDA-Reaktion) als neue Methode zur Darstellung von Naphthalenophanen : ein neuer Zugang zu gespannten Ringsystemen und zur asymmetrischen Synthese von Biarylen." Phd thesis, Universität Potsdam, 2013. http://opus.kobv.de/ubp/volltexte/2013/6526/.

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Die Dissertation beschreibt die Herstellung von ringförmigen Verbindungen (Naphthalenophanen) mit Hilfe der Dehydro-Diels-Alder-Reaktion, wobei immer Enantiomerenpaare auftreten. Es wird der diastereoselektive Aufbau von Naphthalenophanen und der enantiomeren reine Aufbau von Biarylen untersucht. Desweiteren werden die physikalischen Eigenschaften der erhaltenen Verbindungen, wie die Phosphoreszenz, Trennbarkeit der entstehenden Enantiomere und die Ringspannung beschrieben.<br>The dissertation describes the synthesis of cyclic compounds (Naphthalenophanes) using the Dehydro-Diels-Alder reactio

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5

Zheng, Chao Durig James R. "Conformational stability from temperature-dependent infrared spectra of noble gas solutions, normal coordinate analyses, adjusted r₀ structural parameters and barrier to internal rotation of some substituted amine, hydrazine and three-membered ring compounds." Diss., UMK access, 2006.

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Thesis (Ph. D.)--Dept. of Chemistry and Dept. of Physics. University of Missouri--Kansas City, 2006.<br>"A dissertation in chemistry and physics." Advisor: James R. Durig. Typescript. Vita. Description based on contents viewed Jan. 29, 2007; title from "catalog record" of the print edition. Includes bibliographical references (leaves 447-460). Online version of the print edition.

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6

Phillips, Jessica M. "Axially chiral enamides : rotation barriers, substituent effects, and cyclisation reactions." Thesis, University of Warwick, 2017. http://wrap.warwick.ac.uk/101538/.

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The work presented in this thesis focuses on the synthesis, analysis and cyclisations of a series of N-halobenzylcycloalkenamides. Chapter 1 provides an introduction to atropisomerism, radical cyclisation and Heck cyclisation, including developments in the reaction conditions for radical and Heck cyclisations. The use of atropisomers in synthesis, and particularly in cyclisation reactions, is also discussed. Chapter 2 reports investigations into the effects of aryl, acyl and alkene substitution on the barrier to rotation about the N-alkenyl bond in a series of enamides. A range of enamides wer

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7

Fjellander, Ester. "Self-adaptable catalysts : Importance of flexibility and applications in asymmetric catalysis." Doctoral thesis, KTH, Organisk kemi, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-12852.

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The topic of this thesis is the design and synthesis of biaryl-based self adaptableligands for asymmetric metal catalysis. The results discussed in papers I-III are covered, together with some unpublished results concerning substrate-adaptable catalysts. A general survey of self-adaptable catalysts is presented first. The second chapter of this thesis starts with a survey of inversion barriers in biphenyl-based ligands and catalysts. Thereafter, the determination of barriers to conformational adaptation in dibenzoazepines and dibenzophosphepines is described. Palladium complexes with a diphosp

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8

Zalubovskis, Raivis. "Flexibility – a tool for chirality control in asymmetric catalysis." Doctoral thesis, KTH, Kemi, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4166.

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This thesis deals with the design and synthesis of ligands for asymmetric catalysis: palladium catalyzed allylic alkylations, and rho-dium and iridium catalyzed hydrogenations of olefins. Chirally flexible phosphepine ligands based on biphenyl were synthesized and their properties were studied. The rotation barrier for configurationally flexible phosphepines was determined by NMR spectroscopy. The ratio of the atropisomers was shown to depend on the group bound to phosphorus. Only complexes with two homochiral ligands bound to the metal center were observed upon complexation with Rh(I). It was

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9

Niyogi, Sandip. "Synthesis and characterization of molecules to study the conformational barriers of fluorocarbon chains." Thesis, University of North Texas, 2000. https://digital.library.unt.edu/ark:/67531/metadc2511/.

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Fluorocarbons are known to be stiffer than their hydrocarbon analogues, a property that underlines the extensive industrial application of fluorocarbon materials. Although there has been previous studies on the rotational barrier of molecules having fluorocarbon centers, a detailed systematic study is necessary to quantify flurocarbon stiffness. The molecules, Pyrene-(CF2)n-Pyrene, Pyrene-(CF2)n-F, Pyrene-(CH2)n-Pyrene and Pyrene-(CH2)n-H were therefore synthesized to enable the determination of the barrier to rotation of the carbon backbone in fluorocarbons. Conformational studies will be com

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10

Von, Laue Lukas. "Transferts de protons par effet tunnel dans l'acide benzoique : le rôle des vibrations moléculaires." Université Joseph Fourier (Grenoble), 1997. http://www.theses.fr/1997GRE10060.

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Une description quantitative des transferts de protons inter- et intramoleculaires, qui sont parmi les reactions chimiques les plus fondamentales, demande une connaissance de la surface d'energie potentielle. Le present travail contribue a la caracterisation de cette surface pour un systeme modele, le monocristal d'acide benzoique. Proche des positions d'equilibre, la spectroscopie vibrationnelle apporte des informations, tandis que la barriere de potentiel est caracterisee par des mesures d'effet tunnel. Ces mesures, par spectroscopie optique (raman, absorption, emission) et diffusion quasi-e

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11

Stanfield, Scott Alan II. "A SPECTROSCOPIC INVESTIGATION OF A SURFACE-DISCHARGE-MODE, DIELECTRIC BARRIER DISCHARGE." Wright State University / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=wright1261582116.

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12

Aurlien, Ragnhild. "A Density Functional Theory Study of Hydrogen Transfer and Rotational Barriers in Vitamin E-like Molecules." Thesis, Norges teknisk-naturvitenskapelige universitet, Institutt for fysikk, 2011. http://urn.kb.se/resolve?urn=urn:nbn:no:ntnu:diva-12798.

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A study of the antioxidant property of two vitamin E simplifications with density functional theory has been done. In one of the simplifications the phytyl tail and the methyl group on the heterocyclic ring in vitamin E is replaced by two hydrogen atoms, simplification A. In the other simplification the heterocyclic ring is replaced by two hydrogen atoms, simplification B. Three main investigations have been done; rotation of the hydroxyl group on the different isoforms of the two simplifications, hydrogen transfers from the alpha-isoform of the simplifications to three different radicals OOH

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13

Nelson, Michael R. Jr. "Ab initio molecular orbital studies: Rydberg states of H₄ barriers to internal rotation studies binding of CO₂ to carbonyl groups isoprene and ozone complexes." Diss., Georgia Institute of Technology, 1998. http://hdl.handle.net/1853/30278.

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14

Brière, Élaine. "Étude des régions HII dans la galaxie spirale barrée NGC5430." Thesis, Université Laval, 2010. http://www.theses.ulaval.ca/2010/26862/26862.pdf.

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15

Sheehe, Suzanne Marie Lanier. "Heat Release Studies by pure Rotational Coherent Anti-Stokes Raman Scattering Spectroscopy in Plasma Assisted Combustion Systems excited by nanosecond Discharges." The Ohio State University, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=osu1401377491.

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16

Pereira, Douglas Henrique 1984. "Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas." [s.n.], 2013. http://repositorio.unicamp.br/jspui/handle/REPOSIP/249231.

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Orientador: Rogério Custodio<br>Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química<br>Made available in DSpace on 2018-08-25T11:52:57Z (GMT). No. of bitstreams: 1 Pereira_DouglasHenrique_D.pdf: 3749609 bytes, checksum: b3ed317231247b116e3bdb8974c60c94 (MD5) Previous issue date: 2014<br>Resumo: Este trabalho desenvolveu e aplicou métodos de química quântica, mais especificamente a teoria Gaussian 3, nos estudos de propriedades eletrônicas e estruturais de átomos e molécula e encontra-se dividido em 5 capítulos. No capítulo 1 são apresentados os resultados da implementa

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17

Koh, Meng hock. "Fission-barriers and energy spectra of odd-mass actinide nuclei in self-consistent mean-field calculations." Thesis, Bordeaux, 2015. http://www.theses.fr/2015BORD0208/document.

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Alors qu’il existe de nombreux calculs microscopiques de barrières de fission pour des noyaux composés pair-pairs, il n’y a cependant que relativement peu de tels calculs pour des noyaux de masse impaire. Ceci est dû aux complications induites par la brisure de la symétric de reversement du sens du temps au niveau du champ moyen qui est engendrée par la présence d’un nucleon non apparié. Pour éviter cette difficulté, des calculs existants pour des noyaux de masse impaire ont tout simplement négligé ces effets de brisure de la symétrie de reversement du sens du temps.Dans ce travail, on se donn

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18

Girard, Fanny. "Analyse physico-chimique de milieux liquides d’intérêt biologique exposés à des plasmas froids produits à pression atmosphérique et température ambiante." Thesis, Pau, 2017. http://www.theses.fr/2017PAUU3025/document.

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Les plasmas froids sont des gaz partiellement ionisés, très riches d’un point de vue physico-chimique. Cette propriété se retrouve dans des plasmas froids aujourd’hui générés à pression atmosphérique et température ambiante et a été mise à profit depuis une quinzaine d’années environ pour des applications biomédicales (hématologie, dermatologie, cancérologie, odontologie etc…). L’efficacité de ces plasmas froids dans le domaine de la médecine a été prouvée par de nombreuses études. Cependant, les phénomènes biologiques mis en jeu ne sont pas encore bien compris, et il primordial de savoir quel

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19

Gazeli, Kristaq. "Étude expérimentale de micro-plasmas froids à la pression atmosphérique générés par des hautes tensions de formes différentes." Thesis, Pau, 2015. http://www.theses.fr/2015PAUU3019/document.

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Cette thèse porte sur l'étude de micro-plasmas froids à la pression atmosphérique générés à partir de différents réacteurs des configurations basées sur le principe des Décharges à Barrière Diélectrique (DBD) et alimentés par des générateurs de tension impulsionnelle et sinusoïdale. Les plasmas sont formés dans des gaz nobles tels que l'hélium et l'argon (gaz vecteurs), et également dans des mélanges réalisés avec des gaz moléculaires tels que l'azote et l'oxygène afin de produire des Espèces Réactives de l’Azote et de l’Oxygène (ERA, ERO). La (ré)activité chimique du pla

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20

Lupo, Andrew Michael. "Mental rotation and its relationship with motoric accessibility : an ERP study assessing the effects of a physical barrier on spatial discrimination /." 2008. http://hdl.handle.net/10288/574.

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21

SONG, YOU-REN, and 宋由仁. ""CNDO" callucations for the rotational energy barriers of bisphenol-A polycarbonates." Thesis, 1988. http://ndltd.ncl.edu.tw/handle/39689066798680479102.

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22

Janakiraman, Deepika. "Path Integral Approach to Levy Flights and Hindered Rotations." Thesis, 2013. http://etd.iisc.ac.in/handle/2005/3396.

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Path integral approaches have been widely used for long in both quantum mechanics as well as statistical mechanics. In addition to being a tool for obtaining the probability distributions of interest(wave functions in the case of quantum mechanics),these methods are very instructive and offer great insights into the problem. In this thesis, path integrals are extensively employed to study some very interesting problems in both equilibrium and non-equilibrium statistical mechanics. In the non-equilibrium regime, we have studied, using a path integral approach, a very interesting class of anomal

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23

Janakiraman, Deepika. "Path Integral Approach to Levy Flights and Hindered Rotations." Thesis, 2013. http://etd.iisc.ernet.in/2005/3396.

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Path integral approaches have been widely used for long in both quantum mechanics as well as statistical mechanics. In addition to being a tool for obtaining the probability distributions of interest(wave functions in the case of quantum mechanics),these methods are very instructive and offer great insights into the problem. In this thesis, path integrals are extensively employed to study some very interesting problems in both equilibrium and non-equilibrium statistical mechanics. In the non-equilibrium regime, we have studied, using a path integral approach, a very interesting class of anomal

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24

Gurbani, Manish H. "Structures, intramolecular rotation barriers, and thermodynamic properties of methane and ethylene carbons bonding to two unsaturated groups ethylene, acetylene, phenyl and carbonyl /." Thesis, 2001. http://library1.njit.edu/etd/fromwebvoyage.cfm?id=njit-etd2001-017.

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Thesis (M.S.) -- New Jersey Institute of Technology, Dept. of Chemical Engineering, Chemistry and Environmental Science, 2001.<br>Includes bibliographical references. Also available via the World Wide Web.

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25

Moulin, Frédéric. "Interactions onde-vortex en milieu stratifié tournant et transport à travers une barrière dynamique." Phd thesis, 2002. http://tel.archives-ouvertes.fr/tel-00350836.

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L'interaction entre des ondes d'inertie-gravité et un vortex en milieu stratifié tournant est étudiée expérimentalement, et numériquement au moyen de simulations basées sur la théorie WKB, ou théorie des rais. Cette étude est réalisée dans le cadre d'applications aux écoulements géophysiques. On considère l'interaction d'ondes planes avec un vortex cyclonique: des vortex forcés, plutôt baroclines, sont créés par la rotation d'un disque tournant; des vortex libres allongés, plutôt barotropes, sont créés par aspiration. Contrairement aux écoulements uni-directionnels, dans des écoulements axisym

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26

Gomes, Sara Raquel Baptista. "Benefícios e barreiras da implementação de um programa de rotatividade." Master's thesis, 2018. http://hdl.handle.net/1822/54078.

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Dissertação de mestrado em Engenharia Industrial (área de especialização em Gestão Industrial)<br>A rotatividade de postos de trabalho tem sido alvo de atenção, sendo apontada como um método eficaz para aumentar a eficiência de trabalho e diminuir a carga de trabalho e fadiga nos trabalhadores. Quando aplicada na indústria, os operadores vão alternando entre dois a três postos de trabalho. Esta alternância leva a uma diminuição das lesões musculoesqueléticas relacionadas com o trabalho. Para além disso, a rotatividade de postos de trabalho pode aumentar a concentração e a satisfação no trabalh

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27

Takeuchi, Craig S. "The use of five and six bond long-range 1H-1H and 1H-19F coupling constants in the determination of conformational preferences in some substituted derivatives of toluene and the determination of the nature of the rotational barrier in α,α-diacetoxytoluene derivatives". 1988. http://hdl.handle.net/1993/16735.

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28

Takeuchi, Craig S. "The use of five and six bond long-range 1H-1H and 1H-19F coupling constants in the determination of conformational preferences in some substituted derivatives of toluene and the determination of the nature of the rotational barrier in [alpha],[alpha]-diacetoxytoluene derivatives." 1988. http://hdl.handle.net/1993/16735.

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29

Peters, Frauke. "Vergleich dielektrisch behinderter Entladungen bezüglich der physikalischen Eigenschaften und der Wirkung auf Holz und Holzwerkstoffe." Doctoral thesis, 2018. http://hdl.handle.net/11858/00-1735-0000-002E-E553-0.

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